NDLI: Perspectives on the crystal densities and packing coefficients of explosive compounds

Content Provider	Springer Nature Link
Author	Politzer, Peter Murray, Jane S.
Copyright Year	2015
Abstract	We have investigated possible relationships between four crystal properties: experimental densities and computed intrinsic molecular volumes, packing coefficients and amounts of free space per molecule in the crystal lattices. Our focus was upon C-, H-, N-, O-containing explosive compounds. The objectives were to gain some insight into how densities might be increased, to improve detonation performance, and the amounts of free space per molecule decreased, to counter one of the factors promoting undesired sensitivity to accidental stimuli. The issue of molecular planarity was also examined. The best correlation found between the four properties is perhaps a surprising one: The free space per molecule increases as the molecules are bigger. On the other hand, some relationships that seem to be intuitively reasonable turn out to be quite weak. The principal positive conclusions are that it is desirable for explosive compounds to be composed of molecules that are small and preferably planar.
Starting Page	401
Ending Page	408
Page Count	8
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	27
Issue Number	1
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2015-11-25
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Density Packing coefficient Intrinsic molecular volume Free space in crystal lattice Explosive molecular compounds Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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